A study on photo-induced intramolecular electron-transfer in fullerene-benzothiadiazole-triphenylamine using time-dependent density functional theory
文献类型：期刊论文
| 作者 | Li, Huixue1; Pan, Sujuan1; Wang, Xiaofeng1; Li, Zhifeng1; Tang, Huian1; Zheng, Renhui2 |
| 刊名 | ORGANIC ELECTRONICS
 |
| 出版日期 | 2013 |
| 卷号 | 14期号:1页码:105-114 |
| 关键词 | Photoinduction Electron Transfer Fullerence Triphenylamine Theoretical Calculation |
| ISSN号 | 1566-1199 |
| DOI | 10.1016/j.orgel.2012.10.014 |
| 英文摘要 | We employed first-principle calculations to study the photo-induced electron transfer (PIET) process of a fullerene-benzothiadiazole-triphenylamine (C60-BTD-TPA), fullerene-diphenylbenzothiadiazole-triphenylamine (C60-PBTD-TPA), and fullerene-triphenylamine (C60-TPA). The ground state geometries of C60-BTD-TPA, C60-PBTD-TPA, and C60-TPA were optimized using density functional theory (DFT). Their excited states were investigated using time-dependent HF, and time-dependent DFT (TDDFT) methods. The long-range corrected CAM-B3LYP functional was found to give the best agreements with the experimentally observed transition energies. CAM-B3LYP-based wave functions were also employed to calculate the charge transfer integrals using generalized Mulliken-Hush (GMH) approach, and the photo-induced charge separation (k(CS)) and charge recombination rate constants ( k(CR)) were calculated using Marcus theory. The results showed the calculated k(CS) and observed k(CS) of C60-PBTD-TPA and C60-TPA correspond to each other, however, the both of C60-BTD-TPA differ by two orders of magnitude. For k(CR) of these compounds, the calculated and observed values were more contrary to each other due to improper application of Marcus electron-transfer theory. (C) 2012 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000313686200016 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/53683]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Li, Huixue |
| 作者单位 | 1.Tianshui Normal Univ, Coll Life Sci & Chem, Tianshui 741001, Gansu, Peoples R China 2.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Huixue,Pan, Sujuan,Wang, Xiaofeng,et al. A study on photo-induced intramolecular electron-transfer in fullerene-benzothiadiazole-triphenylamine using time-dependent density functional theory[J]. ORGANIC ELECTRONICS,2013,14(1):105-114. |
| APA | Li, Huixue,Pan, Sujuan,Wang, Xiaofeng,Li, Zhifeng,Tang, Huian,&Zheng, Renhui.(2013).A study on photo-induced intramolecular electron-transfer in fullerene-benzothiadiazole-triphenylamine using time-dependent density functional theory.ORGANIC ELECTRONICS,14(1),105-114. |
| MLA | Li, Huixue,et al."A study on photo-induced intramolecular electron-transfer in fullerene-benzothiadiazole-triphenylamine using time-dependent density functional theory".ORGANIC ELECTRONICS 14.1(2013):105-114. |
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来源：化学研究所
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